ChemSpider 2D Image | (5alpha,8beta)-8-{[(2S,5R,10aR,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamoyl}-6-methylergolin-6-ium | C35H42N5O5

(5α,8β)-8-{[(2S,5R,10aR,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamoyl}-6-methylergolin-6-ium

  • Molecular FormulaC35H42N5O5
  • Average mass612.738 Da
  • Monoisotopic mass612.318054 Da
  • ChemSpider ID10044669

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5α,8β)-8-{[(2S,5R,10aR,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamoyl}-6-methylergolin-6-ium [ACD/IUPAC Name]
(5α,8β)-8-{[(2S,5R,10aR,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamoyl}-6-methylergolin-6-ium [German] [ACD/IUPAC Name]
(5α,8β)-8-{[(2S,5R,10aR,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamoyl}-6-méthylergolin-6-ium [French] [ACD/IUPAC Name]
Ergolin-6-ium, 6-methyl-8-[[[(2S,5R,10aR,10bS)-octahydro-10b-hydroxy-2-(1-methylethyl)-3,6-dioxo-5-(phenylmethyl)-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]amino]carbonyl]-, (5α,8β)- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03947495 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 899.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 497.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.35
ACD/KOC (pH 5.5): 30.44
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 151.19
ACD/KOC (pH 7.4): 1058.76
Polar Surface Area: 119 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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